Known targets — ChEMBL curated mechanism
CACNA1CCACNA1DCACNA1FCACNA1SDPP4HTR1BHTR1D
The experimentally established mechanism targets of Benzoic Acid. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.49 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.49 |
| ▸ | HTT | P42858 | 1/20 | 0.49 |
| ▸ | SSTR5 | P35346 | 2/20 | 0.47 |
| ▸ | SIGMAR1 | Q99720 | 5/20 | 0.47 |
| ▸ | CYP3A4 | P08684 | 4/20 | 0.46 |
| ▸ | CYP2D6 | P10635 | 4/20 | 0.46 |
| ▸ | MEN1 | O00255 | 2/20 | 0.44 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.44 |
| ▸ | POLB | P06746 | 1/20 | 0.43 |
| ▸ | CHRM2 | P08172 | 1/20 | 0.42 |
| ▸ | CHRM4 | P08173 | 1/20 | 0.42 |
| ▸ | CHRM5 | P08912 | 1/20 | 0.42 |
| ▸ | CHRM1 | P11229 | 1/20 | 0.42 |
| ▸ | CHRM3 | P20309 | 1/20 | 0.42 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.42 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.42 |
| ▸ | CXCR4 | P61073 | 1/20 | 0.41 |
| ▸ | JAK2 | O60674 | 1/20 | 0.41 |
| ▸ | JAK1 | P23458 | 1/20 | 0.41 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL2495479 | 0.89 | KMT2A (0.44) | KDM4EALDH1A1HTTSSTR5SIGMAR1 | |
| Benzoic Acid SCHEMBL5790927 | 0.85 | MEN1 (0.60) | KDM4EALDH1A1HTTCYP3A4CYP2D6 | |
| SCHEMBL2498303 | 0.79 | CCR5 (0.41) | ALDH1A1SSTR5SIGMAR1CYP3A4CYP2D6 | |
| SCHEMBL2494814 | 0.76 | SSTR4 (0.37) | CYP3A4CYP2C9 | |
| SCHEMBL2494359 | 0.76 | KDM4E (0.41) | KDM4ESSTR5 | |
| SCHEMBL2494741 | 0.76 | EPHX2 (0.40) | SSTR5CYP3A4CYP2C9 | |
| SCHEMBL2494653 | 0.75 | HTR1A (0.38) | SSTR5 | |
| SCHEMBL17828166 | 0.73 | ACHE (0.47) | KDM4EALDH1A1HTTKMT2ACHRM2 | |
| SCHEMBL6174046 | 0.72 | KDM4E (0.56) | KDM4EALDH1A1HTTMEN1KMT2A | |
| SCHEMBL27643123 | 0.71 | GNAI3 (0.39) | KDM4EALDH1A1HTTCYP3A4CYP2D6 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 14 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8030502-B2 | Muscarinic M2 receptor antagonists; such as 4-{N-[7-(3-1-carbamoyl-1,1-diphenylmethyl)pyrrolidin-1-yl)hept-1-yl]-N-(isopropyl)amino}-1-(4-methoxypyrid-3-ylmethyl)piperidine; reduced blurred vision, constipation and dry mouth side effects | THERAVANCE, INC. (US) | 2011-10-04 | — | — | US | disclosed |
| US-7572918-B2 | Prepared in high yield and high purity without the need for isolation of intermediates and chromatographic purification; useful as muscarinic receptor antagonists; 4-{N-[7-(3-(S)-1-carbamoyl-1,1-diphenylmethyl)-pyrrolidin-1-yl)-hept-1-yl]-N-(isopropyl)amino}-1-(4-methoxypyrid-3-ylmethyl)-piperidine | THERAVANCE, INC. (US) | 2009-08-11 | — | — | US | disclosed |
| US-20080091034-A1 | Substituted 4-amino-1-(pyridylmethyl)piperidine and related compounds | THERAVANCE, INC. | 2008-04-17 | — | — | US | disclosed |
| US-7285564-B2 | Substituted 4-amino-1-(pyridylmethyl)piperidine and related compounds | THERAVANCE, INC. (US) | 2007-10-23 | — | — | US | disclosed |
| EP-1805168-A1 | PROCESS FOR PREPARING SUBSTITUTED 4-AMINO-1-(PYRIDYLMETHYL)PIPERIDINE AND RELATED COMPOUNDS | Theravance, Inc. (US) | 2007-07-11 | — | — | EP | disclosed |
| EP-1556372-B1 | SUBSTITUTED 4-AMINO-1-(PYRIDYLMETHYL) PIPERIDINE AS MUSCARINIC RECEPTOR ANTAGONISTS | THERAVANCE INC (US) | 2007-05-30 | — | — | EP | disclosed |
| EP-1680416-A2 | NAPHTHALENE-1,5-DISULFONIC ACID SALTS OF A SUBSTITUTED 4-AMINO-1-(PYRIDYLMETHYL)PIPERIDINE COMPOUND | Theravance, Inc. (US) | 2006-07-19 | — | — | EP | disclosed |
| WO-2006050025-A1 | PROCESS FOR PREPARING SUBSTITUTED 4-AMINO-1-(PYRIDYLMETHYL)PIPERIDINE AND RELATED COMPOUNDS | THERAVANCE, INC. (US) | 2006-05-11 | — | — | WO | disclosed |
| US-20060094878-A1 | Process for preparing substituted 4-amino-1-(pyridylmethyl)piperidine and related compounds | THERAVANCE, INC. | 2006-05-04 | — | — | US | disclosed |
| EP-1556372-A2 | SUBSTITUTED 4-AMINO-1-(PYRIDYLMETHYL) PIPERIDINE AS MUSCARINIC RECEPTOR ANTAGONISTS | Theravance, Inc. (US) | 2005-07-27 | — | — | EP | disclosed |
| US-20050113413-A1 | Naphthalene-1,5-disulfonic acid salts of a substituted 4-amino-1-(pyridylmethyl)piperidine compound | THERAVANCE, INC. | 2005-05-26 | — | — | US | disclosed |
| WO-2005042514-A2 | NAPHTHALENE-1,5-DISULFONIC ACID SALTS OF A SUBSTITUTED 4-AMINO-1-(PYRIDYLMETHYL)PIPERIDINE COMPOUND | THERAVANCE, INC. (US) | 2005-05-12 | — | — | WO | disclosed |
| US-20040122014-A1 | Muscarinic M2 receptor antagonists; such as 4-{N-[7-(3-1-carbamoyl-1,1-diphenylmethyl)pyrrolidin-1-yl)hept-1-yl]-N-(isopropyl)amino}-1-(4-methoxypyrid-3-ylmethyl)piperidine; reduced blurred vision, constipation and dry mouth side effects | THERAVANCE BIOPHARMA R&D IP, LLC | 2004-06-24 | — | — | US | disclosed |
| WO-2004041806-A2 | SUBSTITUTED 4-AMINO-1-(PYRIDYLMETHYL) PIPERIDINE AS MUSCARINIC RECEPTOR ANTAGONISTS | THERAVANCE, INC. (US) | 2004-05-21 | — | — | WO | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20050113413-A1 | Naphthalene-1,5-disulfonic acid salts of a substituted 4-amino-1-(pyridylmethyl)piperidine compound | CHRM1, NPSR1, CHRM3 | KDM4E 3304/4885ALDH1A1 519/4885HTT 1830/4885 |
| US-20040122014-A1 | Muscarinic M2 receptor antagonists; such as 4-{N-[7-(3-1-carbamoyl-1,1-diphenylmethyl)pyrrolidin-1-yl)hept-1-yl]-N-(isopropyl)amino}-1-(4-methoxypyrid-3-ylmethyl)piperidine; reduced blurred vision, constipation and dry mouth side effects | CHRM2, CHRM1, CHRM3 | KDM4E 2117/4885ALDH1A1 1429/4885HTT 4604/4885 |
| US-20060094878-A1 | Process for preparing substituted 4-amino-1-(pyridylmethyl)piperidine and related compounds | CHRM4, CHRM3, CHRM1 | KDM4E 682/4885ALDH1A1 1356/4885HTT 4363/4885 |
| US-20080091034-A1 | Substituted 4-amino-1-(pyridylmethyl)piperidine and related compounds | CHRM5, CHRM1, CHRM3 | KDM4E 935/4885ALDH1A1 807/4885HTT 4421/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.